GENERAL INFO

Title: 000261200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N6O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1516.46961577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3498 -0.3072 -4.9292 6.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8290 -148.4872 -196.6998 18.2692 -16.7398 -0.1212

JOB |

Energies

Energy Value Units
SCF Done: -1516.46962725 Eh
Zero-point correction 0.429270 Eh
Thermal correction to Energy 0.461032 Eh
Thermal correction to Enthalpy 0.461976 Eh
Thermal correction to Gibbs Free Energy 0.354098 Eh
Sum of electronic and zero-point Energies -1516.040357 Eh
Sum of electronic and thermal Energies -1516.008595 Eh
Sum of electronic and thermal Enthalpies -1516.007651 Eh
Sum of electronic and thermal Free Energies -1516.115529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2325 0.7746 -4.9794 6.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9928 -147.7490 -196.8443 16.8415 16.6920 3.8722

Report data Creative Commons License
This HTML file Creative Commons License